3-Methylbutan-2-one
General Information
| Chemical name | 3-Methylbutan-2-one |
| CAS number | 563-80-4 |
| COE number | 11131 |
| Flavouring type | substances |
| FL No. | 07.178 |
| Mixture | No |
| Purity of the named substance at least 95% unless otherwise specified | |
| Reference body | EFSA |
From webgate.ec.europa.eu
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 11251 |
| IUPAC Name | 3-methylbutan-2-one |
| InChI | InChI=1S/C5H10O/c1-4(2)5(3)6/h4H,1-3H3 |
| InChI Key | SYBYTAAJFKOIEJ-UHFFFAOYSA-N |
| Canonical SMILES | CC(C)C(=O)C |
| Molecular Formula | C5H10O |
| Wikipedia | methyl isopropyl ketone |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 86.134 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 1 |
| Complexity | 55.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c B g I A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A G g A A A A A A D Q S A g A A C A A A A A A A I A I A Q A A A A A A A A A A A A A A E A A A A A A A A A A A A A A A A A A A A A A A A A A A A I A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A = = |
| Topological Polar Surface Area | 17.1 |
| Monoisotopic Mass | 86.073 |
| Exact Mass | 86.073 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 6 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 1 |
From Pubchem
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9790 |
| Human Intestinal Absorption | HIA+ | 0.9955 |
| Caco-2 Permeability | Caco2+ | 0.7512 |
| P-glycoprotein Substrate | Non-substrate | 0.8049 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9054 |
| Non-inhibitor | 0.9466 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9279 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6093 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8186 |
| CYP450 2D6 Substrate | Non-substrate | 0.8824 |
| CYP450 3A4 Substrate | Non-substrate | 0.6627 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8316 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9611 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9591 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9528 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9790 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9057 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9627 |
| Non-inhibitor | 0.9504 | |
| AMES Toxicity | Non AMES toxic | 0.8866 |
| Carcinogens | Carcinogens | 0.7456 |
| Fish Toxicity | Low FHMT | 0.6451 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.8365 |
| Honey Bee Toxicity | High HBT | 0.8477 |
| Biodegradation | Ready biodegradable | 0.7296 |
| Acute Oral Toxicity | III | 0.7992 |
| Carcinogenicity (Three-class) | Non-required | 0.6565 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.4004 | LogS |
| Caco-2 Permeability | 1.6027 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.6186 | LD50, mol/kg |
| Fish Toxicity | 2.8113 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -1.0451 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic oxygen compounds |
| Class | Organooxygen compounds |
| Subclass | Carbonyl compounds |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Ketones |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Ketone - Organic oxide - Hydrocarbon derivative - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as ketones. These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol. |
From ClassyFire